4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole

C14H22N6O2S — CID 91914606

IUPAC4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole
SMILESCCn1cc(S(=O)(=O)N2CCC(Cc3nncn3CC)C2)cn1
InChIInChI=1S/C14H22N6O2S/c1-3-18-11-15-17-14(18)7-12-5-6-20(9-12)23(21,22)13-8-16-19(4-2)10-13/h8,10-12H,3-7,9H2,1-2H3
InChIKeyUHAWWQYZXZMOBM-UHFFFAOYSA-N
MW338.44 g/mol
LogP0.77
Rot. Bonds6

About 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole

4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole (PubChem CID 91914606) has the molecular formula C14H22N6O2S and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole
PubChem CID91914606
Molecular FormulaC14H22N6O2S
Molecular Weight338.44 g/mol
Exact Mass338.15
IUPAC Name4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole
SMILESCCn1cc(S(=O)(=O)N2CCC(Cc3nncn3CC)C2)cn1
InChIInChI=1S/C14H22N6O2S/c1-3-18-11-15-17-14(18)7-12-5-6-20(9-12)23(21,22)13-8-16-19(4-2)10-13/h8,10-12H,3-7,9H2,1-2H3
InChIKeyUHAWWQYZXZMOBM-UHFFFAOYSA-N
XLogP0.77
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole (CID 91914606) is 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole is CCn1cc(S(=O)(=O)N2CCC(Cc3nncn3CC)C2)cn1.
What is the InChIKey of 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole?
The InChIKey is UHAWWQYZXZMOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2S/c1-3-18-11-15-17-14(18)7-12-5-6-20(9-12)23(21,22)13-8-16-19(4-2)10-13/h8,10-12H,3-7,9H2,1-2H3.
What are the key properties of 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole?
4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole has a molecular weight of 338.44 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 91914606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).